Vibronic Coupling in Naphthalene Anion:  Vibronic Coupling Density Analysis for Totally Symmetric Vibrational Modes

Abstract

Vibronic coupling, or electron-phonon coupling, of naphthalene is calculated. A method of vibronic coupling density analysis, which has been proposed for the vibronic coupling of the Jahn-Teller active modes in a Jahn-Teller molecule, is extended for totally symmetric vibrational modes of a molecule including a non-Jahn-Teller molecule. Contrary to non-totally-symmetric modes, orbital relaxation upon a charge transfer plays a crucial role in the vibronic coupling calculation for the totally symmetric modes. The method is applied for the ground state of the naphthalene anion to compare with that of the benzene anion. The relationship between the vibronic coupling density and a nuclear Fukui function is also discussed.

Vibronic coupling density analysis for free-base porphin cation

“…The positive regions have a role of relaxing Coulomb repulsions between the negative regions over the molecular plane. The polarization in Dq plays a crucial role in the VCD [10,14]. Dq has a great influence on the strength of vibronic couplings.…”

“…(9) is called the VCD g i ð¼ Dq  v i Þ of the ith mode [14,15]. The contribution from the Ath atom to g i is called an atomic vibronic coupling density (AVCD) g i;A .…”

Hydrogenation of Fullerene C60: Material Design of Organic Semiconductors by Computation

“…The reorganization energy is a stabilization energy by geometrical relaxation originating from the change in electronic structure [64][65][66]. The strong forces on the nuclei generally result in large λ and geometrical relaxation.…”

Vibronic interactions in hole-transporting molecules: An interplay with electron–hole interactions

“…V i can be expressed as the space integral of the vibronic coupling density of the ith vibrational mode g i [12,13]:…”

“…Therefore, a molecule with small vibronic couplings can be a candidate for a HT material. We have developed vibronic coupling density analysis to investigate the vibronic couplings from relations between electronic and vibrational structures [12,13]. We have found that vibronic couplings are decreased if the electron-density difference between the neutral and ionic states is strongly localized not on bonds but on atoms [14][15][16].…”